1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate

C15H25N3O4 — CID 176798319

IUPAC1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CN[C@@H](C)CC#N)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25N3O4/c1-11(6-7-16)17-8-15(12(19)21-5)9-18(10-15)13(20)22-14(2,3)4/h11,17H,6,8-10H2,1-5H3/t11-/m0/s1
InChIKeyFIPXXQIGKSNGLJ-NSHDSACASA-N
MW311.38 g/mol
LogP1.29
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate (PubChem CID 176798319) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate
PubChem CID176798319
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CN[C@@H](C)CC#N)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25N3O4/c1-11(6-7-16)17-8-15(12(19)21-5)9-18(10-15)13(20)22-14(2,3)4/h11,17H,6,8-10H2,1-5H3/t11-/m0/s1
InChIKeyFIPXXQIGKSNGLJ-NSHDSACASA-N
XLogP1.29
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate
CID 167719155
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
CID 94920093
tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
CID 162782595
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
2-[3-[1-cyanopropan-2-yl(methyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141817
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
CID 162723963
tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate
CID 79308552
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate (CID 176798319) is 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate is COC(=O)C1(CN[C@@H](C)CC#N)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate?
The InChIKey is FIPXXQIGKSNGLJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N3O4/c1-11(6-7-16)17-8-15(12(19)21-5)9-18(10-15)13(20)22-14(2,3)4/h11,17H,6,8-10H2,1-5H3/t11-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-[[[(2S)-1-cyanopropan-2-yl]amino]methyl]azetidine-1,3-dicarboxylate is sourced from PubChem (CID 176798319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).